Input 25-Fe_polarized.01-gs.inp
Commits >
Commit 9a893b9dbe73f1d3f49cd24e2707361da541a5ca >
Run autotools_intel_mpi_omp: [intel2023a-mpi]
Matches
| Name | Value | Reference | Precision | Difference | Status |
| Total k-points | 4.000000000000000e+00 | 4.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Reduced k-points | 4.000000000000000e+00 | 4.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Space group | 2.290000000000000e+02 | 2.290000000000000e+02 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| No. of symmetries | 8.000000000000000e+00 | 8.000000000000000e+00 | 1.000000000000000e-04 | 0.000000000000000e+00 | PASS |
| Total energy | -2.517340557100000e+02 | -2.517340551900000e+02 | 5.000000000000000e-06 | -5.200000430249929e-07 | PASS |
| Ion-ion energy | -1.566336129300000e+02 | -1.566336129300000e+02 | 7.830000000000001e-08 | 0.000000000000000e+00 | PASS |
| Eigenvalues sum | -3.046164407000000e+01 | -3.046164352000000e+01 | 1.760000000000000e-06 | -5.499999993219262e-07 | PASS |
| Hartree energy | 6.510589379000000e+01 | 6.510589381000000e+01 | 3.590000000000000e-06 | -2.000000165480742e-08 | PASS |
| Exchange energy | -3.308255895000000e+01 | -3.308255894000000e+01 | 4.950000000000000e-07 | -1.000000082740371e-08 | PASS |
| Correlation energy | -2.702960110000000e+00 | -2.702960120000000e+00 | 1.350000000000000e-07 | 9.999999939225290e-09 | PASS |
| Kinetic energy | 1.198139516400000e+02 | 1.198139516600000e+02 | 4.400000000000000e-06 | -2.000000165480742e-08 | PASS |
| External energy | -2.442347691200000e+02 | -2.442347692000000e+02 | 7.470000000000000e-06 | 8.000000661922968e-08 | PASS |